(5S,7R)-5,7,9,10-tetrahydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione

C16H16O7 — CID 10495914

IUPAC(5S,7R)-5,7,9,10-tetrahydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
SMILESCOC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C[C@@](C)(O)C[C@@H]3O
InChIInChI=1S/C16H16O7/c1-16(22)4-6-10(8(18)5-16)15(21)11-7(17)3-9(23-2)14(20)12(11)13(6)19/h3,8,18-19,21-22H,4-5H2,1-2H3/t8-,16+/m0/s1
InChIKeyWWTHHBSODPGTAK-ZKANADHPSA-N
MW320.30 g/mol
LogP0.74
Rot. Bonds1

About (5S,7R)-5,7,9,10-tetrahydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione

(5S,7R)-5,7,9,10-tetrahydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione (PubChem CID 10495914) has the molecular formula C16H16O7 and a molecular weight of 320.30 g/mol. Its IUPAC name is (5S,7R)-5,7,9,10-tetrahydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione.

Molecular Properties

Compound Name(5S,7R)-5,7,9,10-tetrahydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
PubChem CID10495914
Molecular FormulaC16H16O7
Molecular Weight320.30 g/mol
Exact Mass320.09
IUPAC Name(5S,7R)-5,7,9,10-tetrahydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
SMILESCOC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C[C@@](C)(O)C[C@@H]3O
InChIInChI=1S/C16H16O7/c1-16(22)4-6-10(8(18)5-16)15(21)11-7(17)3-9(23-2)14(20)12(11)13(6)19/h3,8,18-19,21-22H,4-5H2,1-2H3/t8-,16+/m0/s1
InChIKeyWWTHHBSODPGTAK-ZKANADHPSA-N
XLogP0.74
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze (5S,7R)-5,7,9,10-tetrahydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione with MolForge

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Related Compounds

7,9,10-trihydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
CID 14782372
(5S,7S)-5,7,9,10-tetrahydroxy-2-(2-methoxyethylamino)-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
CID 71456049
(1,3,9,10-tetrahydroxy-6-methoxy-3-methyl-5,8-dioxo-2,4-dihydro-1H-anthracen-2-yl) acetate
CID 72501183
(9S)-6,7,9,11-tetrahydroxy-4-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 142369617
methyl 3,10-dihydroxy-7-methoxy-13-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,6,9-tetraene-15-carboxylate
CID 162964157
(12S,13R)-12-acetyl-9,13,17-trihydroxy-5,10,16,21-tetramethoxy-13-methylpentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),5,9,16,18(23),20-octaene-4,7,19,22-tetrone
CID 139586535
4,5,10-trihydroxy-2-(2-hydroxypropyl)-8-methoxy-3,4-dihydro-2H-benzo[g]chromene-6,9-dione
CID 162845562
9-acetyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;molecular iodine
CID 157425518
dipotassium;(7S,9S)-9-acetyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;carbonate
CID 70637043
3-hydroxy-7-methoxy-1,2,3,4-tetrahydrocyclopenta[b]indole-5,8-dione
CID 11117948
(6R,8R)-8-acetyl-5,6,8,10-tetrahydroxy-7,9-dihydro-6H-naphtho[2,3-f][1]benzothiole-4,11-dione
CID 23260017
(9R)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione;(9R)-6,9,11-trihydroxy-4-methoxy-7,9-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 160980319

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-5,7,9,10-tetrahydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione?
The IUPAC name of (5S,7R)-5,7,9,10-tetrahydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione (CID 10495914) is (5S,7R)-5,7,9,10-tetrahydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione.
What is the SMILES notation for (5S,7R)-5,7,9,10-tetrahydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione?
The canonical SMILES for (5S,7R)-5,7,9,10-tetrahydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione is COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C[C@@](C)(O)C[C@@H]3O.
What is the InChIKey of (5S,7R)-5,7,9,10-tetrahydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione?
The InChIKey is WWTHHBSODPGTAK-ZKANADHPSA-N. The full InChI is InChI=1S/C16H16O7/c1-16(22)4-6-10(8(18)5-16)15(21)11-7(17)3-9(23-2)14(20)12(11)13(6)19/h3,8,18-19,21-22H,4-5H2,1-2H3/t8-,16+/m0/s1.
What are the key properties of (5S,7R)-5,7,9,10-tetrahydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione?
(5S,7R)-5,7,9,10-tetrahydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione has a molecular weight of 320.30 g/mol, XLogP of 0.74, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-5,7,9,10-tetrahydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione is sourced from PubChem (CID 10495914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).